N-[(2,3-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 513581
• 分子式: C23H24F2N4O3S
• 平均质量: 474.5234664
• 单一同位素质量: 474.15371809
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccc(c1F)F
• InChI: InChI=1S/C23H24F2N4O3S/c1-14-18-7-6-17(33(2,31)32)12-20(18)28-23(27-14)29-10-8-15(9-11-29)22(30)26-13-16-4-3-5-19(24)21(16)25/h3-7,12,15H,8-11,13H2,1-2H3,(H,26,30)
• InChIKey: DXKZMWCSZZONFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,3-difluorobenzyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.908337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6831503
• LogD (pH = 7.4): 2.6832902
• Log P: 2.6832922
• 摩尔折射率: 121.9164 cm^3
• 极化性: 47.270496 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.73
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4